Density functional theory study of selectivity of crown ethers to Li+ in spent lithium-ion batteries leaching solutions

摘要: It is a challenge to recover lithium from the leaching solution of spent lithium-ion batteries, and crown ethers are potential extractants due their selectivity alkali metal ions. The theoretical calculations for with different structures Li ions in aqueous solutions were carried out based on density functional theory. calculated results geometries, binding energies, thermodynamic parameters show that 15C5 has strongest three 12C4, 15C5, 18C6. B15C5 smaller energy but more negative free than when combined $^+$ , leading will combine rather 15C5. exchange reactions between hydrated Co $^{2+}$ Ni analyzed likely capture an containing . This study indicates it feasible extract selectively using as extractant batteries.